(2S)-2-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]propanoic acid

C25H30ClN5O4 — CID 118631678

IUPAC(2S)-2-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCCCCCn1c(N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)O)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C25H30ClN5O4/c1-3-4-5-12-30-21(29-13-6-7-20(29)23(33)27-16(2)24(34)35)14-22(32)31-15-19(28-25(30)31)17-8-10-18(26)11-9-17/h8-11,14-16,20H,3-7,12-13H2,1-2H3,(H,27,33)(H,34,35)/t16-,20-/m0/s1
InChIKeyFHVIHLLDJOBFKR-JXFKEZNVSA-N
MW500.00 g/mol
LogP3.56
Rot. Bonds9

About (2S)-2-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]propanoic acid

(2S)-2-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 118631678) has the molecular formula C25H30ClN5O4 and a molecular weight of 500.00 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID118631678
Molecular FormulaC25H30ClN5O4
Molecular Weight500.00 g/mol
Exact Mass499.20
IUPAC Name(2S)-2-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCCCCCn1c(N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)O)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C25H30ClN5O4/c1-3-4-5-12-30-21(29-13-6-7-20(29)23(33)27-16(2)24(34)35)14-22(32)31-15-19(28-25(30)31)17-8-10-18(26)11-9-17/h8-11,14-16,20H,3-7,12-13H2,1-2H3,(H,27,33)(H,34,35)/t16-,20-/m0/s1
InChIKeyFHVIHLLDJOBFKR-JXFKEZNVSA-N
XLogP3.56
TPSA108.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500500.00
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]propanoic acid (CID 118631678) is (2S)-2-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]propanoic acid is CCCCCn1c(N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)O)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12.
What is the InChIKey of (2S)-2-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is FHVIHLLDJOBFKR-JXFKEZNVSA-N. The full InChI is InChI=1S/C25H30ClN5O4/c1-3-4-5-12-30-21(29-13-6-7-20(29)23(33)27-16(2)24(34)35)14-22(32)31-15-19(28-25(30)31)17-8-10-18(26)11-9-17/h8-11,14-16,20H,3-7,12-13H2,1-2H3,(H,27,33)(H,34,35)/t16-,20-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]propanoic acid?
(2S)-2-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 500.00 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 118631678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).